MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03313290

Type: Neutral
Formula: C₁₄H₁₅N₅OS

SMILES:

S\C(=N/N=C/c1ncccc1OCc1cc(N)ccc1)\N

InChI:

InChI=1/C14H15N5OS/c15-11-4-1-3-10(7-11)9-20-13-5-2-6-17-12(13)8-18-19-14(16)21/h1-8H,9,15H2,(H3,16,19,21)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6755 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -3.44937	SlogP: 2.0876	Reactive groups: 0

Topological Properties
Globularity: 0.079163	Sterimol/B1: 2.46823	Sterimol/B2: 4.33482	Sterimol/B3: 5.71492
Sterimol/B4: 7.72197	Sterimol/L: 15.4502

Surface and Volume Properties
Accessible surface: 575.404	Positive charged surface: 371.802	Negative charged surface: 203.601	Volume: 278.75
Hydrophobic surface: 326.355	Hydrophilic surface: 249.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.